1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C16H26FIN4O2S2 — CID 111833378

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCS(=O)(=O)N1CCSCC1.I
InChIInChI=1S/C16H25FN4O2S2.HI/c1-2-18-16(20-13-14-5-3-4-6-15(14)17)19-7-12-25(22,23)21-8-10-24-11-9-21;/h3-6H,2,7-13H2,1H3,(H2,18,19,20);1H
InChIKeyVKJFEORAACTRAP-UHFFFAOYSA-N
MW516.45 g/mol
LogP1.88
Rot. Bonds7

About 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111833378) has the molecular formula C16H26FIN4O2S2 and a molecular weight of 516.45 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111833378
Molecular FormulaC16H26FIN4O2S2
Molecular Weight516.45 g/mol
Exact Mass516.05
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCS(=O)(=O)N1CCSCC1.I
InChIInChI=1S/C16H25FN4O2S2.HI/c1-2-18-16(20-13-14-5-3-4-6-15(14)17)19-7-12-25(22,23)21-8-10-24-11-9-21;/h3-6H,2,7-13H2,1H3,(H2,18,19,20);1H
InChIKeyVKJFEORAACTRAP-UHFFFAOYSA-N
XLogP1.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982711
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833125
1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111360244
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833654
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833200
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111175737
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264928
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 109418666
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111833378) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCCS(=O)(=O)N1CCSCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is VKJFEORAACTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2S2.HI/c1-2-18-16(20-13-14-5-3-4-6-15(14)17)19-7-12-25(22,23)21-8-10-24-11-9-21;/h3-6H,2,7-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111833378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).